ethyl 2-(5-bromo-2-methoxyphenyl)-2-oxoacetate

• ChemBase ID: 271278
• Molecular Formular: C11H11BrO4
• Molecular Mass: 287.10664
• Monoisotopic Mass: 285.98407083
• SMILES: c1(C(=O)C(=O)OCC)c(ccc(c1)Br)OC
• Canonical SMILES: CCOC(=O)C(=O)c1cc(Br)ccc1OC
• InChI: InChI=1S/C11H11BrO4/c1-3-16-11(14)10(13)8-6-7(12)4-5-9(8)15-2/h4-6H,3H2,1-2H3
• InChIKey: YJDSUIYWZQWSST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-bromo-2-methoxyphenyl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(5-bromo-2-methoxyphenyl)-2-oxoacetate
• Synonyms: ethyl 2-(5-bromo-2-methoxyphenyl)-2-oxoacetate

Database IDs

• MDL Number: MFCD16061579
• PubChem SID: 164327188
• PubChem CID: 50987985

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8376043
• LogD (pH = 7.4): 2.8376043
• Log P: 2.8376043
• Molar Refractivity: 61.8594 cm^3
• Polarizability: 23.97834 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.115

Product Information

• Purity: 95%